1-(3-amino-4-methylphenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone

C15H18BrN3O — CID 116550914

IUPAC1-(3-amino-4-methylphenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
SMILESCCn1nc(C)c(Br)c1CC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C15H18BrN3O/c1-4-19-13(15(16)10(3)18-19)8-14(20)11-6-5-9(2)12(17)7-11/h5-7H,4,8,17H2,1-3H3
InChIKeyYFHJSPCCDOVBNS-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.29
Rot. Bonds4

About 1-(3-amino-4-methylphenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone

1-(3-amino-4-methylphenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone (PubChem CID 116550914) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 1-(3-amino-4-methylphenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-amino-4-methylphenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
PubChem CID116550914
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name1-(3-amino-4-methylphenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
SMILESCCn1nc(C)c(Br)c1CC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C15H18BrN3O/c1-4-19-13(15(16)10(3)18-19)8-14(20)11-6-5-9(2)12(17)7-11/h5-7H,4,8,17H2,1-3H3
InChIKeyYFHJSPCCDOVBNS-UHFFFAOYSA-N
XLogP3.29
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-bromo-4-methylphenyl)ethanone
CID 115779399
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3,4-dimethylphenyl)ethanone
CID 114980678
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,4-difluoro-5-methylphenyl)ethanone
CID 114980268
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone
CID 114980278
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone
CID 115529670
1-(3-amino-4-methylphenyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116550975
1-(1-aminocyclopropyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116576526
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
CID 112694974
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one
CID 112574212
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66094855
1-(3-amino-4-methylphenyl)-2-(3,5-dimethylphenyl)ethanone
CID 116550862
4-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-phenylbutan-2-one
CID 116552989

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylphenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone?
The IUPAC name of 1-(3-amino-4-methylphenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone (CID 116550914) is 1-(3-amino-4-methylphenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(3-amino-4-methylphenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-(3-amino-4-methylphenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone is CCn1nc(C)c(Br)c1CC(=O)c1ccc(C)c(N)c1.
What is the InChIKey of 1-(3-amino-4-methylphenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone?
The InChIKey is YFHJSPCCDOVBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-4-19-13(15(16)10(3)18-19)8-14(20)11-6-5-9(2)12(17)7-11/h5-7H,4,8,17H2,1-3H3.
What are the key properties of 1-(3-amino-4-methylphenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone?
1-(3-amino-4-methylphenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone has a molecular weight of 336.23 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylphenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone is sourced from PubChem (CID 116550914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).